Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation

Autores
Cortés, Iván; Cuadrado, Cristina; Gavín, José A.; Zanardi, María Marta; Hernández Daranas, Antonio; Sarotti, Ariel M.
Año de publicación
2026
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Fil: Cortés, Iván. Universidad Nacional de Rosario; Argentina
Fil: Cortés, Iván. Instituto de Química Rosario; Argentina
Fil: Cuadrado, Cristina. Consejo Superior de Investigaciones Científicas; España
Fil: Gavín, José A. Universidad de La Laguna; España
Fil: Zanardi, María Marta. Instituto de Investigaciones en Ingeniería Ambiental, Química y Biotecnología Aplicada; Argentina
Fil: Zanardi, María Marta. Pontificia Universidad Católica Argentina; Argentina
Fil: Hernández Daranas, Antonio. Consejo Superior de Investigaciones Científicas; España
Fil: Sarotti, Ariel M. Instituto de Química Rosario; Argentina
Fil: Sarotti, Ariel M. Universidad Nacional de Rosario; Argentina
Quantum-mechanical NMR (QM-NMR) is widely used in structure elucidation. A long-sought holey grail in this field is solving structures from a simple 1H NMR spectrum with AI- driven workflows. Yet, solvent effects on chemical shifts, though long recognized, remain overlooked. We show in a theory−experiment study that implicit solvation models miss solvent- induced variations and introduce a Python tool to quantify solvent sensitivity, aiding more reliable QM-NMR structural assignments.
Fuente
Journal of Chemical Information and Modeling. 66(3), 2026
Materia
RESONANCIA MAGNETICA NUCLEAR
MECANICA CUANTICA
SOLVENTES
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
Repositorio Institucional (UCA)
Institución
Pontificia Universidad Católica Argentina
OAI Identificador
oai:ucacris:123456789/21924
Acceder
id RIUCA_ddaa19552fccf620000e22e35b28dea3
oai_identifier_str oai:ucacris:123456789/21924
network_acronym_str RIUCA
repository_id_str 2585
network_name_str Repositorio Institucional (UCA)
spelling Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural ElucidationCortés, IvánCuadrado, CristinaGavín, José A.Zanardi, María MartaHernández Daranas, AntonioSarotti, Ariel M.RESONANCIA MAGNETICA NUCLEARMECANICA CUANTICASOLVENTESFil: Cortés, Iván. Universidad Nacional de Rosario; ArgentinaFil: Cortés, Iván. Instituto de Química Rosario; ArgentinaFil: Cuadrado, Cristina. Consejo Superior de Investigaciones Científicas; EspañaFil: Gavín, José A. Universidad de La Laguna; EspañaFil: Zanardi, María Marta. Instituto de Investigaciones en Ingeniería Ambiental, Química y Biotecnología Aplicada; ArgentinaFil: Zanardi, María Marta. Pontificia Universidad Católica Argentina; ArgentinaFil: Hernández Daranas, Antonio. Consejo Superior de Investigaciones Científicas; EspañaFil: Sarotti, Ariel M. Instituto de Química Rosario; ArgentinaFil: Sarotti, Ariel M. Universidad Nacional de Rosario; ArgentinaQuantum-mechanical NMR (QM-NMR) is widely used in structure elucidation. A long-sought holey grail in this field is solving structures from a simple 1H NMR spectrum with AI- driven workflows. Yet, solvent effects on chemical shifts, though long recognized, remain overlooked. We show in a theory−experiment study that implicit solvation models miss solvent- induced variations and introduce a Python tool to quantify solvent sensitivity, aiding more reliable QM-NMR structural assignments.American Chemical Society2026info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttps://repositorio.uca.edu.ar/handle/123456789/219241549-960Xhttps://doi.org/10.1021/acs.jcim.5c02506Journal of Chemical Information and Modeling. 66(3), 2026reponame:Repositorio Institucional (UCA)instname:Pontificia Universidad Católica Argentinaenginfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/4.0/2026-09-28T11:10:43Zoai:ucacris:123456789/21924instacron:UCAInstitucionalhttps://repositorio.uca.edu.ar/Universidad privadaNo correspondehttps://repositorio.uca.edu.ar/oaiclaudia_fernandez@uca.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:25852026-09-28 11:10:44.168Repositorio Institucional (UCA) - Pontificia Universidad Católica Argentinafalse
dc.title.none.fl_str_mv Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation
title Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation
spellingShingle Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation
Cortés, Iván
RESONANCIA MAGNETICA NUCLEAR
MECANICA CUANTICA
SOLVENTES
title_short Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation
title_full Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation
title_fullStr Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation
title_full_unstemmed Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation
title_sort Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation
dc.creator.none.fl_str_mv Cortés, Iván
Cuadrado, Cristina
Gavín, José A.
Zanardi, María Marta
Hernández Daranas, Antonio
Sarotti, Ariel M.
author Cortés, Iván
author_facet Cortés, Iván
Cuadrado, Cristina
Gavín, José A.
Zanardi, María Marta
Hernández Daranas, Antonio
Sarotti, Ariel M.
author_role author
author2 Cuadrado, Cristina
Gavín, José A.
Zanardi, María Marta
Hernández Daranas, Antonio
Sarotti, Ariel M.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv RESONANCIA MAGNETICA NUCLEAR
MECANICA CUANTICA
SOLVENTES
topic RESONANCIA MAGNETICA NUCLEAR
MECANICA CUANTICA
SOLVENTES
dc.description.none.fl_txt_mv Fil: Cortés, Iván. Universidad Nacional de Rosario; Argentina
Fil: Cortés, Iván. Instituto de Química Rosario; Argentina
Fil: Cuadrado, Cristina. Consejo Superior de Investigaciones Científicas; España
Fil: Gavín, José A. Universidad de La Laguna; España
Fil: Zanardi, María Marta. Instituto de Investigaciones en Ingeniería Ambiental, Química y Biotecnología Aplicada; Argentina
Fil: Zanardi, María Marta. Pontificia Universidad Católica Argentina; Argentina
Fil: Hernández Daranas, Antonio. Consejo Superior de Investigaciones Científicas; España
Fil: Sarotti, Ariel M. Instituto de Química Rosario; Argentina
Fil: Sarotti, Ariel M. Universidad Nacional de Rosario; Argentina
Quantum-mechanical NMR (QM-NMR) is widely used in structure elucidation. A long-sought holey grail in this field is solving structures from a simple 1H NMR spectrum with AI- driven workflows. Yet, solvent effects on chemical shifts, though long recognized, remain overlooked. We show in a theory−experiment study that implicit solvation models miss solvent- induced variations and introduce a Python tool to quantify solvent sensitivity, aiding more reliable QM-NMR structural assignments.
description Fil: Cortés, Iván. Universidad Nacional de Rosario; Argentina
publishDate 2026
dc.date.none.fl_str_mv 2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://repositorio.uca.edu.ar/handle/123456789/21924
1549-960X
https://doi.org/10.1021/acs.jcim.5c02506
url https://repositorio.uca.edu.ar/handle/123456789/21924
https://doi.org/10.1021/acs.jcim.5c02506
identifier_str_mv 1549-960X
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/4.0/
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv Journal of Chemical Information and Modeling. 66(3), 2026
reponame:Repositorio Institucional (UCA)
instname:Pontificia Universidad Católica Argentina
reponame_str Repositorio Institucional (UCA)
collection Repositorio Institucional (UCA)
instname_str Pontificia Universidad Católica Argentina
repository.name.fl_str_mv Repositorio Institucional (UCA) - Pontificia Universidad Católica Argentina
repository.mail.fl_str_mv claudia_fernandez@uca.edu.ar
_version_ 1877586771611484160
score 13.265058

Publicaciones similares